N-(1-butylpiperidin-4-yl)-N-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methyl]-3-phenylpropanamide

C34H39ClN4O — CID 19760347

IUPACN-(1-butylpiperidin-4-yl)-N-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methyl]-3-phenylpropanamide
SMILESCCCCN1CCC(N(Cc2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)C(=O)CCc2ccccc2)CC1
InChIInChI=1S/C34H39ClN4O/c1-2-3-21-38-22-18-30(19-23-38)39(34(40)16-11-26-7-5-4-6-8-26)25-27-9-13-29(14-10-27)37-32-17-20-36-33-24-28(35)12-15-31(32)33/h4-10,12-15,17,20,24,30H,2-3,11,16,18-19,21-23,25H2,1H3,(H,36,37)
InChIKeyZJXIKBBMCIYOSH-UHFFFAOYSA-N
MW555.17 g/mol
LogP7.86
Rot. Bonds11

About N-(1-butylpiperidin-4-yl)-N-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methyl]-3-phenylpropanamide

N-(1-butylpiperidin-4-yl)-N-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methyl]-3-phenylpropanamide (PubChem CID 19760347) has the molecular formula C34H39ClN4O and a molecular weight of 555.17 g/mol. Its IUPAC name is N-(1-butylpiperidin-4-yl)-N-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-(1-butylpiperidin-4-yl)-N-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methyl]-3-phenylpropanamide
PubChem CID19760347
Molecular FormulaC34H39ClN4O
Molecular Weight555.17 g/mol
Exact Mass554.28
IUPAC NameN-(1-butylpiperidin-4-yl)-N-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methyl]-3-phenylpropanamide
SMILESCCCCN1CCC(N(Cc2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)C(=O)CCc2ccccc2)CC1
InChIInChI=1S/C34H39ClN4O/c1-2-3-21-38-22-18-30(19-23-38)39(34(40)16-11-26-7-5-4-6-8-26)25-27-9-13-29(14-10-27)37-32-17-20-36-33-24-28(35)12-15-31(32)33/h4-10,12-15,17,20,24,30H,2-3,11,16,18-19,21-23,25H2,1H3,(H,36,37)
InChIKeyZJXIKBBMCIYOSH-UHFFFAOYSA-N
XLogP7.86
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.17
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-butylpiperidin-4-yl)-N-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methyl]-3-phenylpropanamide?
The IUPAC name of N-(1-butylpiperidin-4-yl)-N-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methyl]-3-phenylpropanamide (CID 19760347) is N-(1-butylpiperidin-4-yl)-N-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methyl]-3-phenylpropanamide.
What is the SMILES notation for N-(1-butylpiperidin-4-yl)-N-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methyl]-3-phenylpropanamide?
The canonical SMILES for N-(1-butylpiperidin-4-yl)-N-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methyl]-3-phenylpropanamide is CCCCN1CCC(N(Cc2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)C(=O)CCc2ccccc2)CC1.
What is the InChIKey of N-(1-butylpiperidin-4-yl)-N-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methyl]-3-phenylpropanamide?
The InChIKey is ZJXIKBBMCIYOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClN4O/c1-2-3-21-38-22-18-30(19-23-38)39(34(40)16-11-26-7-5-4-6-8-26)25-27-9-13-29(14-10-27)37-32-17-20-36-33-24-28(35)12-15-31(32)33/h4-10,12-15,17,20,24,30H,2-3,11,16,18-19,21-23,25H2,1H3,(H,36,37).
What are the key properties of N-(1-butylpiperidin-4-yl)-N-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methyl]-3-phenylpropanamide?
N-(1-butylpiperidin-4-yl)-N-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methyl]-3-phenylpropanamide has a molecular weight of 555.17 g/mol, XLogP of 7.86, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-butylpiperidin-4-yl)-N-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methyl]-3-phenylpropanamide is sourced from PubChem (CID 19760347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).